Table 1 Parameters characterizing the orientation and depth of insertion of the CYP globular domain in the membrane bilayer, as well as the orientation of the TM-helix in the bilayer, in AA MD simulations for three CYP isoforms with GAFF-LIPID + ff99SB and with LIPID14 + ff14SB.

Protein CoM to membrane CoM distance (Å)

40.3 ± 0.7

38.6 ± 0.9

45.5 ± 1.5

43.2 ± 0.9

46.2 ± 1.7

46.1 ± 2.6

36.0 ± 0.7

40.2 ± 1.2

40.6 ± 1.5

42.3 ± 1.6

Heme tilt angle (^o)

33.1 ± 3.7

28.6 ± 4.4

43.2 ± 4.8

42.1 ± 3.7

47.2 ± 4.5

60.5 ± 4.5

66.1 ± 2.9

51.4 ± 4.5

54.8 ± 6.1

53.5 ± 4.2

α angle (^o)

92.1 ± 2.4

79.4 ± 3.4

74.8 ± 4.3

76.8 ± 2.9

81.4 ± 4.4

106.3 ± 4.2

95.8 ± 1.6

96.4 ± 4.6

109.7 ± 4.6

85.0 ± 5.6

β angle (^o)

113.2 ± 2.5

112.2 ± 2.8

119.9 ± 4.5

122.7 ± 3.4

129.2 ± 3.8

148.6 ± 5.1

145.5 ± 1.7

135.8 ± 4.9

149.0 ± 2.9

121.2 ± 4.8

TM-helix tilt angle (^o)

17.9 ± 3.8

15.6 ± 3.3

11.9 ± 5.3

7.4 ± 4.1

14.4 ± 3.7

25.4 ± 7.8

28.4 ± 2.6

22.6 ± 4.4

23.4 ± 4.3

21.9 ± 5.3